[gmx-developers] How to instrument GROMACS with Vampir Trace?

[Theodore Si]

Hi,

Does anyone know how to do this?
I tried to compile GROMACS with

cmake .. -DCMAKE_BUILD_OWN_FFTW=ON -DCMAKE_C_COMPILER=vtcc 
-DCMAKE_CXX_COMPILER=vtcxx-DGMX_MPI=on 
-DCMAKE_INSTALL_PREFIX=~/myprg/gmx-DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda-5.5-DCMAKE_INCLUDE_PATH=~/myprg/vt/include/vampirtrace

After compilation, when I execute mdrun with a tpr file, I get a 
segmentation fault, and no Vampir trace result files are generated.

What should I do?
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